material
URe2
ID:
mp-19890
DOI:
10.17188/1195079
Final Magnetic Moment0.017 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density18.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToURe2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.6 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 185.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 137.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 291.7 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 137.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 228.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 91.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.2 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 228.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 237.2 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 137.0 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 237.2 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 228.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 228.3 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 273.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 26.5 |
| GaN (mp-804) | <1 0 1> | <1 1 1> | 250.2 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 211.2 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 211.2 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 237.2 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 273.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.6 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 212.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 316.8 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 166.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 182.6 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.2 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 137.0 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 344.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 137.0 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 250.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 344.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 318.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 106.1 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 228.3 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 228.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 137.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 344.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 344.8 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 237.2 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 79.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CaCd2 (mp-1078) | 0.4280 | 0.008 | 2 |
| CaZn2 (mp-13364) | 0.4492 | 0.024 | 2 |
| CdCu2 (mp-16775) | 0.4529 | 0.012 | 2 |
| TmMn2 (mp-30786) | 0.3374 | 0.030 | 2 |
| UAl2 (mp-569744) | 0.4084 | 0.000 | 2 |
| U2Fe3Ge (mp-20917) | 0.1608 | 0.000 | 3 |
| U2Cr3Si (mp-9394) | 0.3351 | 0.136 | 3 |
| U2AlCo3 (mp-30176) | 0.2100 | 0.000 | 3 |
| Sc2Co3Si (mp-27319) | 0.2853 | 0.000 | 3 |
| U2AlCu3 (mp-7775) | 0.3383 | 0.160 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points21 |
U Values-- |
PseudopotentialsVASP PAW: Re_pv U |
Final Energy/Atom-12.0607 eV |
Corrected Energy-144.7280 eV
-144.7280 eV = -144.7280 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 105897
Submitted by
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)